methyl 5-(diethylcarbamoyl)-4-methyl-2-[[2-(5-methylthiophen-2-yl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate

C27H27N3O4S2 — CID 1219756

IUPACmethyl 5-(diethylcarbamoyl)-4-methyl-2-[[2-(5-methylthiophen-2-yl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(NC(=O)c2cc(-c3ccc(C)s3)nc3ccccc23)c(C(=O)OC)c1C
InChIInChI=1S/C27H27N3O4S2/c1-6-30(7-2)26(32)23-16(4)22(27(33)34-5)25(36-23)29-24(31)18-14-20(21-13-12-15(3)35-21)28-19-11-9-8-10-17(18)19/h8-14H,6-7H2,1-5H3,(H,29,31)
InChIKeyCVXKZNMEPOHGCQ-UHFFFAOYSA-N
MW521.66 g/mol
LogP6.16
Rot. Bonds7

About methyl 5-(diethylcarbamoyl)-4-methyl-2-[[2-(5-methylthiophen-2-yl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate

methyl 5-(diethylcarbamoyl)-4-methyl-2-[[2-(5-methylthiophen-2-yl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate (PubChem CID 1219756) has the molecular formula C27H27N3O4S2 and a molecular weight of 521.66 g/mol. Its IUPAC name is methyl 5-(diethylcarbamoyl)-4-methyl-2-[[2-(5-methylthiophen-2-yl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(diethylcarbamoyl)-4-methyl-2-[[2-(5-methylthiophen-2-yl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
PubChem CID1219756
Molecular FormulaC27H27N3O4S2
Molecular Weight521.66 g/mol
Exact Mass521.14
IUPAC Namemethyl 5-(diethylcarbamoyl)-4-methyl-2-[[2-(5-methylthiophen-2-yl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate
SMILESCCN(CC)C(=O)c1sc(NC(=O)c2cc(-c3ccc(C)s3)nc3ccccc23)c(C(=O)OC)c1C
InChIInChI=1S/C27H27N3O4S2/c1-6-30(7-2)26(32)23-16(4)22(27(33)34-5)25(36-23)29-24(31)18-14-20(21-13-12-15(3)35-21)28-19-11-9-8-10-17(18)19/h8-14H,6-7H2,1-5H3,(H,29,31)
InChIKeyCVXKZNMEPOHGCQ-UHFFFAOYSA-N
XLogP6.16
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-(diethylcarbamoyl)-4-methyl-2-[[2-(5-methylthiophen-2-yl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

Ethyl 4-cyano-3-methyl-5-{[(2-phenyl-4-quinolinyl)carbonyl]amino}-2-thiophenecarboxylate
CID 1009130
Methyl 4-cyano-3-methyl-5-{[(2-phenyl-4-quinolinyl)carbonyl]amino}-2-thiophenecarboxylate
CID 1009439
3-[[[2-(3-Methylphenyl)-4-quinolinyl]-oxomethyl]amino]-2-thiophenecarboxylic acid methyl ester
CID 1220098
Methyl 3-({[2-(4-methylphenyl)-4-quinolinyl]carbonyl}amino)-2-thiophenecarboxylate
CID 1008732
Ethyl 4-cyano-3-methyl-5-({[2-(2-methylphenyl)-4-quinolinyl]carbonyl}amino)-2-thiophenecarboxylate
CID 1222047
Isopropyl 4-cyano-3-methyl-5-({[2-(2-methylphenyl)-4-quinolinyl]carbonyl}amino)-2-thiophenecarboxylate
CID 1740950
methyl 6-acetyl-2-(1,3-benzothiazole-2-carbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 5238376
Methyl 6-[[butyl(methyl)amino]methyl]-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate
CID 45489124
Methyl 4-methyl-2-(2-(quinolin-5-yl)acetamido)thiophene-3-carboxylate
CID 53325188
Methyl 3-({[2-(2,4-dimethylphenyl)-4-quinolinyl]carbonyl}amino)-2-thiophenecarboxylate
CID 1009537
Methyl 3-[[2-(2,5-dimethylphenyl)quinoline-4-carbonyl]amino]thiophene-2-carboxylate
CID 1012487
Ethyl 4-cyano-3-methyl-5-({[2-(4-methylphenyl)-4-quinolinyl]carbonyl}amino)-2-thiophenecarboxylate
CID 1220055

Frequently Asked Questions

What is the IUPAC name of methyl 5-(diethylcarbamoyl)-4-methyl-2-[[2-(5-methylthiophen-2-yl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-(diethylcarbamoyl)-4-methyl-2-[[2-(5-methylthiophen-2-yl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate (CID 1219756) is methyl 5-(diethylcarbamoyl)-4-methyl-2-[[2-(5-methylthiophen-2-yl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-(diethylcarbamoyl)-4-methyl-2-[[2-(5-methylthiophen-2-yl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-(diethylcarbamoyl)-4-methyl-2-[[2-(5-methylthiophen-2-yl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate is CCN(CC)C(=O)c1sc(NC(=O)c2cc(-c3ccc(C)s3)nc3ccccc23)c(C(=O)OC)c1C.
What is the InChIKey of methyl 5-(diethylcarbamoyl)-4-methyl-2-[[2-(5-methylthiophen-2-yl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate?
The InChIKey is CVXKZNMEPOHGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S2/c1-6-30(7-2)26(32)23-16(4)22(27(33)34-5)25(36-23)29-24(31)18-14-20(21-13-12-15(3)35-21)28-19-11-9-8-10-17(18)19/h8-14H,6-7H2,1-5H3,(H,29,31).
What are the key properties of methyl 5-(diethylcarbamoyl)-4-methyl-2-[[2-(5-methylthiophen-2-yl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate?
methyl 5-(diethylcarbamoyl)-4-methyl-2-[[2-(5-methylthiophen-2-yl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate has a molecular weight of 521.66 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(diethylcarbamoyl)-4-methyl-2-[[2-(5-methylthiophen-2-yl)quinoline-4-carbonyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 1219756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).